2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide

C21H25N3O3S — CID 78768628

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CSC(C)c2nc3ccccc3[nH]2)c(OC)c1
InChIInChI=1S/C21H25N3O3S/c1-14(21-22-17-7-5-6-8-18(17)23-21)28-13-20(25)24(2)12-15-9-10-16(26-3)11-19(15)27-4/h5-11,14H,12-13H2,1-4H3,(H,22,23)
InChIKeyPVFUJJJVNLXWEY-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.03
Rot. Bonds8

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide (PubChem CID 78768628) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
PubChem CID78768628
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CSC(C)c2nc3ccccc3[nH]2)c(OC)c1
InChIInChI=1S/C21H25N3O3S/c1-14(21-22-17-7-5-6-8-18(17)23-21)28-13-20(25)24(2)12-15-9-10-16(26-3)11-19(15)27-4/h5-11,14H,12-13H2,1-4H3,(H,22,23)
InChIKeyPVFUJJJVNLXWEY-UHFFFAOYSA-N
XLogP4.03
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 78768440
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,4-dimethoxyphenyl)acetamide
CID 18116436
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 78760669
2-(4-chlorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 112781383
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 112790575
N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide
CID 42978401
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55380893
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78838634
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115140783
N-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-N-methylpropanamide
CID 112790463
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfanylpropanamide
CID 112790479

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide (CID 78768628) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide is COc1ccc(CN(C)C(=O)CSC(C)c2nc3ccccc3[nH]2)c(OC)c1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is PVFUJJJVNLXWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14(21-22-17-7-5-6-8-18(17)23-21)28-13-20(25)24(2)12-15-9-10-16(26-3)11-19(15)27-4/h5-11,14H,12-13H2,1-4H3,(H,22,23).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 399.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 78768628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).